2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one

C13H14N4OSSe — CID 127025850

IUPAC2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one
SMILESCC(C)CSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C13H14N4OSSe/c1-8(2)7-19-13-14-12(15-16-13)17-11(18)9-5-3-4-6-10(9)20-17/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyCTIVTRAPTCAHPV-UHFFFAOYSA-N
MW353.31 g/mol
LogP1.91
Rot. Bonds4

About 2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one

2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one (PubChem CID 127025850) has the molecular formula C13H14N4OSSe and a molecular weight of 353.31 g/mol. Its IUPAC name is 2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one
PubChem CID127025850
Molecular FormulaC13H14N4OSSe
Molecular Weight353.31 g/mol
Exact Mass354.01
IUPAC Name2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one
SMILESCC(C)CSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1
InChIInChI=1S/C13H14N4OSSe/c1-8(2)7-19-13-14-12(15-16-13)17-11(18)9-5-3-4-6-10(9)20-17/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyCTIVTRAPTCAHPV-UHFFFAOYSA-N
XLogP1.91
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one (CID 127025850) is 2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one is CC(C)CSc1n[nH]c(-n2[se]c3ccccc3c2=O)n1.
What is the InChIKey of 2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one?
The InChIKey is CTIVTRAPTCAHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OSSe/c1-8(2)7-19-13-14-12(15-16-13)17-11(18)9-5-3-4-6-10(9)20-17/h3-6,8H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one?
2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one has a molecular weight of 353.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 127025850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).